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PUBCHEM-ZINC03702986

 MMsINC code: MMs03049754
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1c(ccc1CC)C1NCCc2c1ccc(OCCN(C)C)c2
InChI:   InChI=1/C19H26N2OS/c1-4-16-6-8-18(23-16)19-17-7-5-15(22-12-11-21(2)3)13-14(17)9-10-20-19/h5-8,13,19-20H,4,9-12H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -3.34725  SlogP: 3.58144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627072  Sterimol/B1: 2.56614  Sterimol/B2: 2.9628  Sterimol/B3: 4.92625
  Sterimol/B4: 8.11599  Sterimol/L: 18.3757 
 
 Surface and Volume Properties
  Accessible surface: 623.902  Positive charged surface: 477.967  Negative charged surface: 145.935  Volume: 339.25
  Hydrophobic surface: 576.079  Hydrophilic surface: 47.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03049755
PUBCHEM-ZINC03702986